Home > Compound List > Compound details
653-92-9 molecular structure
click picture or here to close

methyl 2-bromo-4-fluorobenzoate

ChemBase ID: 43988
Molecular Formular: C8H6BrFO2
Molecular Mass: 233.0344432
Monoisotopic Mass: 231.95351965
SMILES and InChIs

SMILES:
c1(c(cc(cc1)F)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1Br)F
InChI:
InChI=1S/C8H6BrFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
InChIKey:
JENBPOJAZCPSEW-UHFFFAOYSA-N

Cite this record

CBID:43988 http://www.chembase.cn/molecule-43988.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-4-fluorobenzoate
IUPAC Traditional name
methyl 2-bromo-4-fluorobenzoate
Synonyms
Methyl 2-bromo-4-fluorobenzoate
5-fluoro-2-(methoxycarbonyl)bromobenzene
Methyl 2-bromo-4-fluorobenzoate 98%
methyl 2-bromo-4-fluorobenzenecarboxylate
CAS Number
653-92-9
MDL Number
MFCD06204026
PubChem SID
162048751
PubChem CID
7210837

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8881774  LogD (pH = 7.4) 2.8881774 
Log P 2.8881774  Molar Refractivity 45.9225 cm3
Polarizability 17.492283 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Boiling Point
75-78°C/1mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle